N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide

C17H21N3O2S — CID 16661905

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide
SMILESCOc1ccc2c(C(=O)N(C)C3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C17H21N3O2S/c1-19(14-10-20-7-5-11(14)6-8-20)17(21)16-13-4-3-12(22-2)9-15(13)23-18-16/h3-4,9,11,14H,5-8,10H2,1-2H3
InChIKeyNCJUWMDMIHBGSN-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.47
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide (PubChem CID 16661905) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide
PubChem CID16661905
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide
SMILESCOc1ccc2c(C(=O)N(C)C3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C17H21N3O2S/c1-19(14-10-20-7-5-11(14)6-8-20)17(21)16-13-4-3-12(22-2)9-15(13)23-18-16/h3-4,9,11,14H,5-8,10H2,1-2H3
InChIKeyNCJUWMDMIHBGSN-UHFFFAOYSA-N
XLogP2.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide (CID 16661905) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide is COc1ccc2c(C(=O)N(C)C3CN4CCC3CC4)nsc2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide?
The InChIKey is NCJUWMDMIHBGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-19(14-10-20-7-5-11(14)6-8-20)17(21)16-13-4-3-12(22-2)9-15(13)23-18-16/h3-4,9,11,14H,5-8,10H2,1-2H3.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-methoxy-N-methyl-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 16661905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).